Towards temperature-induced topological phase transition in SnTe: A first-principles study
The temperature renormalization of the bulk band structure of a topological crystalline insulator, SnTe, is calculated using first-principles methods. We explicitly include the effect of thermal-expansion-induced modification of electronic states and their band inversion on electron-phonon interacti...
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Veröffentlicht in: | Physical review. B 2020-06, Vol.101 (23), p.1, Article 235206 |
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Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | The temperature renormalization of the bulk band structure of a topological crystalline insulator, SnTe, is calculated using first-principles methods. We explicitly include the effect of thermal-expansion-induced modification of electronic states and their band inversion on electron-phonon interaction. We show that the direct gap decreases with temperature, as both thermal expansion and electron-phonon interaction drive SnTe towards the phase transition to a topologically trivial phase as temperature increases. The band gap renormalization due to electron-phonon interaction exhibits a nonlinear dependence on temperature as the material approaches the phase transition, while the lifetimes of the conduction band states near the band edge show a nonmonotonic behavior with temperature. These effects should have important implications on bulk electronic and thermoelectric transport in SnTe and other topological insulators. |
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ISSN: | 2469-9950 2469-9969 |
DOI: | 10.1103/PhysRevB.101.235206 |